MMsINC Database Search


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MMsINC code: MMs01016885

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCc2cc(ccc12)C(=O)Nc1ccc(cc1)CCCC)C

InChI:

InChI=1/C21H26N2O3S/c1-3-4-6-16-8-11-19(12-9-16)22-21(24)18-10-13-20-17(15-18)7-5-14-23(20)27(2,25)26/h8-13,15H,3-7,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0014 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -5.67365	SlogP: 3.99364	Reactive groups: 0

Topological Properties
Globularity: 0.0244446	Sterimol/B1: 2.63766	Sterimol/B2: 3.61791	Sterimol/B3: 4.43319
Sterimol/B4: 6.12781	Sterimol/L: 21.1482

Surface and Volume Properties
Accessible surface: 670.108	Positive charged surface: 422.404	Negative charged surface: 247.704	Volume: 368.875
Hydrophobic surface: 548.992	Hydrophilic surface: 121.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.